ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate

C23H26N2O3S — CID 67836658

IUPACethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N2O3S/c1-2-27-23(26)18-7-9-19(10-8-18)28-16-13-17-11-14-25(15-12-17)22-20-5-3-4-6-21(20)29-24-22/h3-10,17H,2,11-16H2,1H3
InChIKeyNDDWIYXAPYDREF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.16
Rot. Bonds7

About ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate

ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate (PubChem CID 67836658) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate
PubChem CID67836658
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N2O3S/c1-2-27-23(26)18-7-9-19(10-8-18)28-16-13-17-11-14-25(15-12-17)22-20-5-3-4-6-21(20)29-24-22/h3-10,17H,2,11-16H2,1H3
InChIKeyNDDWIYXAPYDREF-UHFFFAOYSA-N
XLogP5.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate (CID 67836658) is ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2CCN(c3nsc4ccccc34)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate?
The InChIKey is NDDWIYXAPYDREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-2-27-23(26)18-7-9-19(10-8-18)28-16-13-17-11-14-25(15-12-17)22-20-5-3-4-6-21(20)29-24-22/h3-10,17H,2,11-16H2,1H3.
What are the key properties of ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate?
ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate has a molecular weight of 410.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]ethoxy]benzoate is sourced from PubChem (CID 67836658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).